7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane

C15H20O2S — CID 10869155

IUPAC7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
SMILESc1ccc(SCC2CCCC3(C2)OCCO3)cc1
InChIInChI=1S/C15H20O2S/c1-2-6-14(7-3-1)18-12-13-5-4-8-15(11-13)16-9-10-17-15/h1-3,6-7,13H,4-5,8-12H2
InChIKeyVIJLGJHYAKEUKI-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.71
Rot. Bonds3

About 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane

7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 10869155) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
PubChem CID10869155
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
SMILESc1ccc(SCC2CCCC3(C2)OCCO3)cc1
InChIInChI=1S/C15H20O2S/c1-2-6-14(7-3-1)18-12-13-5-4-8-15(11-13)16-9-10-17-15/h1-3,6-7,13H,4-5,8-12H2
InChIKeyVIJLGJHYAKEUKI-UHFFFAOYSA-N
XLogP3.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-(2-Phenylsulfanylethenylidene)-1,4-dioxaspiro[4.5]decane
CID 86208240
9-(2-Phenylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 394586
(3'S,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 5467538
(3'S,3'aR,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 11970007
8-(3-(Trifluoromethyl)phenylthio)-1,4-dioxaspiro[4.5]decane
CID 67054767
8-[3-Fluoro-5-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane
CID 68353510
8-[4-(Trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane
CID 69192341
Cesium;8-[4-(trifluoromethyl)phenyl]sulfanyl-1,4-dioxaspiro[4.5]decane;fluoride
CID 158810423
2-[10-Methoxy-10-(phenylsulfanyl)decyl]-2-methyl-1,3-dioxolane
CID 13215969
(4R,6R)-4-(benzenesulfinyl)-6-methyl-1,10-dioxaspiro[4.5]decane
CID 13924998
1,4-Dioxaspiro[4.5]dec-8-YL phenyl sulfide
CID 14469714
2-Methyl-2-(2-methyl-2-phenylsulfanylpropyl)-1,3-dioxolane
CID 15122645

Frequently Asked Questions

What is the IUPAC name of 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane (CID 10869155) is 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane is c1ccc(SCC2CCCC3(C2)OCCO3)cc1.
What is the InChIKey of 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is VIJLGJHYAKEUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-2-6-14(7-3-1)18-12-13-5-4-8-15(11-13)16-9-10-17-15/h1-3,6-7,13H,4-5,8-12H2.
What are the key properties of 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane?
7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 264.39 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 10869155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).